South African Journal of Chemical Engineering最新文献

{"title":"Thermal annealing-controlled ZnO photocatalysis for solar-driven methylene blue degradation","authors":"René Pérez-Cuapio ,&nbsp;Vladimir Carranza Tellez ,&nbsp;Antonio Arce Plaza ,&nbsp;Antonio Coyopol Solis ,&nbsp;Francisco López Huerta ,&nbsp;Héctor Juárez Santiesteban","doi":"10.1016/j.sajce.2026.100844","DOIUrl":"10.1016/j.sajce.2026.100844","url":null,"abstract":"<div><div>Water contamination by synthetic dyes represents a significant environmental challenge, driving the demand for sustainable and energy-efficient remediation technologies. In this work, zinc oxide (ZnO) nanoparticles were synthesized via a simple, surfactant-free colloidal method and thermally treated at different temperatures to tailor their structural, morphological, and optical properties. X-ray diffraction confirmed the formation of a hexagonal wurtzite-type structure with crystallite sizes ranging from 5 to 26 nm. High-resolution scanning electron microscopy showed aggregated nanoparticles with a coral-like hierarchical morphology. Ultraviolet-visible diffuse reflectance analysis indicated band gap energies ranging from 3.21 to 3.31 eV, and photoluminescence measurements evidenced visible emissions associated with oxygen vacancy (Vo). Photocatalytic performance was assessed by methylene blue degradation under direct solar irradiation. Among the evaluated samples, ZnO nanoparticles annealed at 500 °C exhibited the highest activity, achieving 99% degradation within 60 min, following pseudo-first-order kinetics, and demonstrating excellent stability over three consecutive cycles. These results demonstrate that controlled thermal treatment effectively tunes the kinetics of photocatalytic reactions under solar irradiation, providing quantitative insights for process optimization. The simplicity and stability of the ZnO system highlight its engineering relevance and potential scalability for wastewater treatment applications.</div></div>","PeriodicalId":21926,"journal":{"name":"South African Journal of Chemical Engineering","volume":"56 ","pages":"Article 100844"},"PeriodicalIF":0.0,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146189638","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"One-pot synthesis of 3D ZnO@g-C3N4: A multifunctional composite for efficient photocatalysis and advanced membrane-assisted dye purification","authors":"Triyanda Gunawan ,&nbsp;Nila Damayanti ,&nbsp;Cininta Nareswari ,&nbsp;Mohd Hafiz Dzarfan Othman ,&nbsp;Tutuk Djoko Kusworo ,&nbsp;Irvan Irvan ,&nbsp;Lukman Atmaja ,&nbsp;RY Perry Burhan ,&nbsp;Ardi Nugroho Yulianto","doi":"10.1016/j.sajce.2026.100842","DOIUrl":"10.1016/j.sajce.2026.100842","url":null,"abstract":"<div><div>The one-pot synthesis of ZnO@g-C₃N₄ composites (band gap: 2.95 eV) offers a simple and efficient strategy to produce multifunctional materials with high potential for water purification. While ZnO@g-C₃N₄ is known for its photocatalytic activity, its systematic evaluation in both degradation kinetics and membrane-assisted treatment remains limited. This study investigates the photocatalytic activity of ZnO@g-C₃N₄ for methylene blue (MB) degradation under UV and daylight irradiation, followed by its application in polyvinylidene fluoride (PVDF) membranes. Photocatalytic tests achieved MB removal efficiencies of 94.33% (UV) and 95.33% (daylight), both fitting a second-order kinetic model. Incorporation into PVDF membranes further enhanced performance, with removal efficiencies of 97.72% (UV) and 97.44% (daylight), along with a substantial flux increase from 20.84 to 172.01 kg.m^-1.h^-1 owing to improved hydrophilicity. These results demonstrate the potential of one-pot synthesized ZnO@g-C₃N₄ as a promising photocatalyst and as an effective component for membrane-assisted wastewater treatment.</div></div>","PeriodicalId":21926,"journal":{"name":"South African Journal of Chemical Engineering","volume":"56 ","pages":"Article 100842"},"PeriodicalIF":0.0,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146189631","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A comprehensive review of AI-powered waste segregation: Advancing the vision of smart Saudi Cities","authors":"Arij Alfaidi ,&nbsp;Shadi Majed Alshraah ,&nbsp;Aashir Waleed ,&nbsp;Anwer Mustafa Hilal","doi":"10.1016/j.sajce.2026.01.006","DOIUrl":"10.1016/j.sajce.2026.01.006","url":null,"abstract":"<div><div>The growth in population, urbanization, and lifestyle shifts has led to a substantial increase in waste generation in recent years, raising serious concerns about environmental degradation, sanitation, and public health. In developing countries, industrial development and population growth have made solid waste management more challenging. To address environmental, health, and economic challenges posed by conventional waste management techniques such as landfilling and manual sorting, there is a strong need to adopt new technologies. This review examines existing waste segregation and management systems that employ Artificial Intelligence (AI), computer vision (CV), the Internet of Things (IoT), and blockchain technology, with a focus on their potential for use in Saudi Arabia's smart cities. Furthermore, this review summarizes comparative literature on the accuracy of AI models for waste management strategies worldwide. In particular, the survey covers literature from 2020 to 2025 on AI-based classification models, the automation of smart bins, robotic segregation, and cybersecurity frameworks to facilitate efficient operations. Moreover, model generalizability, data accessibility, and the lack of AI studies on regional datasets are highlighted, along with other challenges despite these advancements. Additionally, a variety of available Saudi data and policy perspectives are also included to assist future researchers and academics. To advance sustainable, AI-based waste management in accordance with Saudi Arabia’s Vision 2030, the research identifies key research gaps. It also suggests potential future solutions to explore, including explainable AI, federated learning, and digital twins.</div></div>","PeriodicalId":21926,"journal":{"name":"South African Journal of Chemical Engineering","volume":"56 ","pages":"Article 100833"},"PeriodicalIF":0.0,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146189630","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Recovery of fuel liquid from plastic waste using Ni/ZSM-5 catalyst by distillation bubble cap plate column","authors":"Ramli Thahir ,&nbsp;Agung Prabowo ,&nbsp;Pintaka Kusumaningtyas ,&nbsp;Muh. Irwan ,&nbsp;Alwathan ,&nbsp;Arief Adhiksana ,&nbsp;Hanny Frans Sangian","doi":"10.1016/j.sajce.2025.12.019","DOIUrl":"10.1016/j.sajce.2025.12.019","url":null,"abstract":"<div><div>The valorization of polypropylene (PP) plastic waste into high-value liquid fuels via catalytic pyrolysis represents a promising pathway toward sustainable waste-to-energy conversion. This study investigates the optimization of liquid fuel yield using a bifunctional Ni/ZSM-5 catalyst synthesized through impregnation. A total of 500 g of waste PP and 50 g of Ni/ZSM-5 (PP:Ni/ZSM-5 = 10:1) were processed in a stainless-steel fixed-bed semi-batch reactor over a temperature range of 420–580 °C. The evolved vapors were fractionated through a four-tray distillation bubble-cap column and condensed at ±5 °C. The Ni/ZSM-5 catalyst significantly enhanced cracking activity, enabling high liquid fuel recovery at lower operating temperatures. The best-performing temperature identified in this study was 480 °C, which yielded 77 wt.% liquid oil and 17 wt.% fuel gas whereas further heating beyond this point favored secondary cracking, converting liquid fractions into gaseous products. Fractional distillation revealed kerosene-range hydrocarbons in trays I–II and gasoline-range fractions in trays III–IV, indicating selective hydrocarbon distribution. These results demonstrate that Ni/ZSM-5 offers dual functionality for efficient cracking and aromatization, thereby improving product selectivity and energy recovery. The findings underscore the potential of catalytic pyrolysis as a scalable strategy for transforming plastic waste into alternative liquid transportation fuels while reducing environmental burden.</div></div>","PeriodicalId":21926,"journal":{"name":"South African Journal of Chemical Engineering","volume":"56 ","pages":"Article 100826"},"PeriodicalIF":0.0,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145963416","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Zeolite pellet fabrication for biogas purification: Characterization and CO2 adsorption performance","authors":"Bambang Trisakti ,&nbsp;Rivaldi Sidabutar ,&nbsp;Irvan Irvan ,&nbsp;Farida Hanum ,&nbsp;Mhd. Rivaldi Syahputra ,&nbsp;Hani Suhastifa Rambe ,&nbsp;Noersukma Dwi Gusty ,&nbsp;Muhammad Syaifan ,&nbsp;Michael Michael ,&nbsp;Thiodorus Marvin Tjandra ,&nbsp;Sheylin Wimora Lumban Tobing ,&nbsp;Peer Mohamed Abdul","doi":"10.1016/j.sajce.2026.01.004","DOIUrl":"10.1016/j.sajce.2026.01.004","url":null,"abstract":"<div><div>The escalating urgency for renewable energy solutions and sustainable waste management strategies has intensified research into biogas purification technologies, particularly addressing the critical need for efficient CO₂ removal to enhance methane concentration. This study optimized zeolite pellet fabrication and evaluated their CO₂ adsorption performance for biogas purification. Zeolite samples were systematically processed through pelletization and calcination procedures, with experimental parameters encompassing particle sizes (50-140 mesh), calcination temperatures (200-400^○C), and durations (2-4 hours). The pelletization process achieved optimal yield performance of 75.97±0.70% under conditions of 50 mesh particle size, 200^○C calcination temperature, and 2-hour duration, corresponding to maximum pellet density of 1.94±0.03 g/cm³. Water adsorption capacity reached its peak at 3.35±0.11% utilizing 140 mesh zeolite calcined at 400^○C for 4 hours. Most significantly, CO₂ removal efficiency achieved 92.5±0.75% under optimal conditions of 140 mesh particle size, 400^○C calcination temperature, and 4-hour calcination duration. Comprehensive characterization revealed crystallite size reduction from 53.31 nm to 37.41 nm following activation, while scanning electron microscopy confirmed heterogeneous pore structure with grain-like surface morphology. Energy dispersive X-ray spectroscopy analysis indicated substantial oxygen content increase from 31.31% to 58.30% post-CO₂ adsorption, accompanied by carbon content decrease from 30.59% to 5.54%. N₂ adsorption quantified surface area, pore volume, and pore diameter as 283.01 m²/g, 0.292 cc/g, and 2.569 Å, respectively. These findings establish zeolite pellets as highly effective CO₂ adsorbents with substantial potential for industrial-scale biogas purification implementation.</div></div>","PeriodicalId":21926,"journal":{"name":"South African Journal of Chemical Engineering","volume":"56 ","pages":"Article 100831"},"PeriodicalIF":0.0,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145981942","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Experimental design and optimization of process parameters for nanocellulose extraction from pineapple leaves using central composite design","authors":"Ebise Getacho Bacha ,&nbsp;Abeba Negawo Tadesse ,&nbsp;Martha Zemedu Assefa","doi":"10.1016/j.sajce.2026.01.007","DOIUrl":"10.1016/j.sajce.2026.01.007","url":null,"abstract":"<div><div>The yield of nanocellulose is affected by different parameters, including acid concentration, reaction time, temperature, and the acid-to-fiber ratio. This work aims to extract nanocellulose from pineapple leaves and optimize the process parameters using a central composite design. The chemical composition of pineapple leaf waste was determined using standard methods, and the obtained results were 66.36±0.31 %, 19.84±0.13 %, 7.8 ± 0.14 %, and 13.23±0.4 % for cellulose, hemicellulose, lignin, and extractives, respectively. The extraction was done by alkali treatment, delignification, and hydrochloric acid hydrolysis. The time, temperature, acid concentration, and the ratio of acid to feedstock were studied by response surface methodology. The optimum yield was 76.2 % at 42.5 min, 60.5 ℃, 4 M, and 1 to 20 g/ml for reaction time, temperature, acid concentration, and feedstock to acid solution ratio, respectively. The functional group, particle size distribution, crystallinity, and thermal stability were determined using Fourier-Transform Infrared Spectroscopy (FTIR), Dynamic Light Scattering (DLS), X-ray Diffraction (XRD), and Thermogravimetry Analysis (TGA), respectively. The average particle size was found to be 23.87 nm with a polydispersity index of 0.7. The FTIR results confirm the significant reduction or complete removal of lignin, hemicellulose, and other amorphous parts found in pineapple leaf. The Crystallinity Index (CI) of pineapple leaf is 40.6 %, cellulose is 60.7 %, and nanocellulose is 80.4 %, respectively. The thermogravimetry analysis shows that the thermal stability of the nanocellulose is better than that of the pineapple leaf.</div></div>","PeriodicalId":21926,"journal":{"name":"South African Journal of Chemical Engineering","volume":"56 ","pages":"Article 100834"},"PeriodicalIF":0.0,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146038954","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Electrochemical detection of para-nitrophenol employing a glassy carbon electrode modified with graphene–zinc oxide nanocomposite for enhanced sensitivity","authors":"Riyaz Ahmad Dar ,&nbsp;Gowhar A. Naikoo ,&nbsp;Ashwini Kumar Srivastava ,&nbsp;Israr Ul Hassan ,&nbsp;Shashi P. Karna ,&nbsp;Lily Giri ,&nbsp;Ahamad M.H. Shaikh ,&nbsp;Mashallah Rezakazemi ,&nbsp;Waqar Ahmed","doi":"10.1016/j.sajce.2026.01.003","DOIUrl":"10.1016/j.sajce.2026.01.003","url":null,"abstract":"<div><div>The graphene-zinc oxide nanocomposite (GN(ZnO)-NC) was investigated as an electrochemical sensing platform for the highly sensitive detection of para-nitrophenol (p-NP). Zinc oxide nanoparticles (ZnO<img>NPs) were prepared through a modified wet-chemical synthesis, employing zinc nitrate and potassium hydroxide as precursor materials. Starch was incorporated during the synthesis process to function as a capping and stabilizing agent, promoting uniform nanoparticle dispersion and preventing agglomeration. Graphene-oxide was reduced to graphene in the presence of ZnO<img>NPs using glucose as a reductant in a simple and environmentally friendly method to create GN-ZnO nanocomposite. A comprehensive characterization of the synthesized nanocomposite (NC) was conducted to evaluate its crystal structure, degree of crystallinity, surface morphology, elemental composition, and phase properties. This was achieved using various techniques, including scanning electron microscopy (SEM), high-resolution transmission electron microscopy (HR-TEM), energy-dispersive X-ray spectroscopy (EDX), X-ray diffraction (XRD), and Raman spectroscopy. The electrochemical performance of the GN(ZnO)-NC layer placed on the glassy carbon electrode (GCE) surface was first investigated using the conventional 1 mM K₃[Fe(CN)₆] model complex. The performance of the GN(ZnO)-NC modified glassy carbon electrode (GCE) was evaluated in relation to varying concentrations of p-nitrophenol (p-NP). Employing square wave adsorptive stripping voltammetry, a significantly increased current response was recorded in a 0.1 M phosphate buffer solution at pH 6.8. Under optimized conditions, the method exhibited a linear response toward para-nitrophenol (p-NP) over the concentration range of 0.09 × 10⁻⁶ to 21.80 × 10⁻⁶ M, with a notably low detection limit of 8.8 × 10⁻⁹ M. These results were obtained using a deposition potential of –1.0 V and a deposition time of 300 s. With no interference from other potential interfering compounds like ortho-NP, meta-NP, or 2, 4-di-NP, this developed electrochemical sensor exhibited exceptional selectivity toward para-nitrophenol (p-NP). Owing to its high recovery rates, the method proved effective for the sensitive quantification of p-NP in real environmental samples, including ground and river water samples.</div></div>","PeriodicalId":21926,"journal":{"name":"South African Journal of Chemical Engineering","volume":"56 ","pages":"Article 100830"},"PeriodicalIF":0.0,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146189635","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A modified time increment Monte Carlo based optimization framework for PSD dynamics in poly(methyl) methacrylate suspension polymerization","authors":"Naeem Bayaksud,&nbsp;Badril Azhar,&nbsp;Hurina Urfan Arissunarso,&nbsp;Sumarno","doi":"10.1016/j.sajce.2026.100843","DOIUrl":"10.1016/j.sajce.2026.100843","url":null,"abstract":"<div><div>Stochastic evolution of the particle size distribution (PSD) in poly(methyl methacrylate) suspension polymerization is influenced by the transient equilibrium between turbulent breakage and coalescence. A high-fidelity Constant Number Event Driven Monte Carlo framework resolves these dynamics by explicitly coupling conversion-dependent thermophysical properties specifically viscosity amplification and dynamic interfacial tension to hydrodynamics inspired kernels. Bayesian optimization via a Tree structured Parzen Estimator minimizes a composite loss function of Mean Squared Error and Earth Mover’s Distance ensuring high fidelity topological fits across the 10–150 µm domain. Experimental data at 700–900 rpm and 0.1–0.3 wt% PVA reveal a Sauter mean diameter (d₃₂) range of 30.9–67.0 µm with peak refinement (30.9 ± 15.1 µm) achieved at 900 rpm and 0.2 wt% PVA. The framework reproduces mass weighted PSDs with Root Mean Square Errors (RMSE) consistently below 0.073 and a minimum of 0.036. Kinetic parameters optimized at a single intermediate speed (800 rpm) successfully predict PSD evolution at uncalibrated hydrodynamic boundaries (700 and 900 rpm) with less than 4% RMSE deviation. Sensitivity analysis of agitation speed perturbations (±5% to ±20%) demonstrates that while RMSE increases from a baseline of 0.052 to a plateau of 0.078, the morphological shape of the PSD remains invariant, confirming the structural robustness of the mechanistic framework. These results provide a statistically validated platform for the rational design and hydrodynamic scale-up of poly(methyl methacrylate) suspension polymerization.</div></div>","PeriodicalId":21926,"journal":{"name":"South African Journal of Chemical Engineering","volume":"56 ","pages":"Article 100843"},"PeriodicalIF":0.0,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146189632","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Photocatalytic detoxification of glyphosate herbicide in water using visible-light active over g-C3N4/Fe3O4/CuWO4/CuO nanocomposites","authors":"Shno M. Ali ,&nbsp;Abeer I. Alwared","doi":"10.1016/j.sajce.2026.100865","DOIUrl":"10.1016/j.sajce.2026.100865","url":null,"abstract":"<div><div>This article describes several methods, such as hydrothermal and calcination co-precipitation, that are utilized to create a special g-C₃N₄/Fe₃O₄/CuWO₄/CuO nanocomposite. The structure, morphological, optical, and magnetic characteristics of the produced g-C₃N₄/Fe₃O₄/CuWO₄/CuO nanocomposites were detailed using XRD, FTIR, elemental analysis, EDS, SEM, AFM, TEM, VSM, DRS, PL, and BET techniques. BET and BEJ measurements proved that the surface area of the quaternary g-C₃N₄/Fe₃O₄/CuWO₄/CuO were higher than that for the four catalysts which enhances the photocatalytic effectiveness. The efficacy of the synthesis nanocomposite was investigated upon the photodegradation glyphosate herbicide (GLP) under visible light in a continuous system. Different operation parameters were studying including flow rate, GLP concentration, and intensity of light. The results demonstrated that as the flowrate and glyphosate content raised the removal efficiency weakened; alternatively, the photocatalytic removal of organic pollutants enhanced with increasing light intensity, resulting in a greater removal efficiency of 215.77 W/m². The maximum removal efficiency was(83%)under catalyst dose of 1.5 g/L, flow rate of 5 mL/min, glyphosate concentration of 10 mg/L, and light intensity of 215.117 W/m², under the same operating parameters 67% elimination of COD for reel wastewater was achived. The findings and scavenger trapping demonstrated that h⁺ contributes the least to the Glyphosate reaction and that ^•OH is the primary active oxidant in photodegredation of Glyphosate.</div><div>According to the kinetic exams, g-C₃N₄/Fe₃O₄/CuWO₄/CuO heterojunction's had a higher degradation constant. The research presented here the g-C₃N₄/Fe₃O₄/CuWO₄/CuO heterojunction's capacity to break down organic substances when placed under visible light, resulting in a potentially economical method of detoxifying herbicide-containing agricultural wastewater.</div></div>","PeriodicalId":21926,"journal":{"name":"South African Journal of Chemical Engineering","volume":"56 ","pages":"Article 100865"},"PeriodicalIF":0.0,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147612171","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Impact of Solution Velocity on Doxorubicin Mobility and Interaction Behavior in Carbon Nanotube Nanocarriers: A Molecular Dynamics Study","authors":"Ibrahim Saeed Gataa ,&nbsp;Ahmed Mohammed Attyah Zheoat ,&nbsp;Narinderjit Singh Sawaran Singh ,&nbsp;Dheyaa J. Jasim ,&nbsp;Soheil Salahshour ,&nbsp;S. Mohammad Sajadi ,&nbsp;Nafiseh Emami","doi":"10.1016/j.sajce.2026.100863","DOIUrl":"10.1016/j.sajce.2026.100863","url":null,"abstract":"<div><div>The influence of solution velocity on the transport and interaction behavior of a carbon nanotube (CNT) nanocarrier loaded with doxorubicin (DOX) was investigated using molecular dynamics simulations. Imposed velocities ranging from 0.001 to 0.005 Å/fs (approximately 100–500 m/s) were used as computational accelerations to examine how flow intensity modifies nanoscale thermodynamic and mechanical responses of the CNT–DOX system. Rather than directly simulating physiological release kinetics, the study evaluates mobility indicators and trends in interaction energy that reflect release tendency. Increasing velocity reduced the maximum local atomic density from 0.0035 to 0.0030 atoms/ų, indicating enhanced molecular dispersion. A moderate temperature rise (380.65–390.28 K) and a slight increase in shear stress (3.16–3.29 Pa) were observed due to kinetic-to-thermal energy conversion. The mean-squared displacement and root-mean-square deviation increased by approximately 9.8% and 5.1%, respectively, confirming enhanced translational mobility and structural rearrangement under stronger flow conditions. The center-of-mass separation between DOX and CNT increased from 9.35 to 10.41 Å, while binding energy became less negative (−1.05 to −0.88 kcal/mol), indicating weakened intermolecular attraction. These findings demonstrate that elevated flow intensity enhances DOX mobility and reduces effective drug–carrier interactions at the molecular scale. Although scaled velocities were employed to accelerate transport processes within atomistic time limits, the observed trends provide mechanistic insight into how hydrodynamic effects influence drug–nanocarrier interaction behavior rather than establishing quantitative in vivo release rates.</div></div>","PeriodicalId":21926,"journal":{"name":"South African Journal of Chemical Engineering","volume":"56 ","pages":"Article 100863"},"PeriodicalIF":0.0,"publicationDate":"2026-03-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147612175","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}